./iterations/neb0_image08_iter263_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:46:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.220 0.494- 5 1.64 6 1.64
2 0.589 0.455 0.425- 6 1.64 8 1.64
3 0.315 0.351 0.671- 7 1.64 5 1.64
4 0.368 0.572 0.526- 8 1.64 7 1.65
5 0.332 0.217 0.578- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.613 0.295 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.299 0.515 0.664- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.509 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.100 0.669- 5 1.48
10 0.221 0.210 0.479- 5 1.49
11 0.663 0.232 0.327- 6 1.49
12 0.711 0.280 0.565- 6 1.49
13 0.155 0.552 0.659- 7 1.49
14 0.367 0.571 0.784- 7 1.49
15 0.313 0.916 0.476- 18 0.75
16 0.474 0.652 0.312- 8 1.49
17 0.596 0.688 0.524- 8 1.49
18 0.276 0.851 0.480- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472733510 0.220339620 0.493681460
0.589253250 0.454712430 0.425428260
0.315140970 0.351458320 0.670712850
0.368134220 0.572223420 0.526058100
0.331806130 0.216875460 0.577728510
0.613429790 0.294813930 0.452911230
0.298893960 0.514761420 0.664236310
0.509230300 0.596472640 0.445680000
0.334130360 0.099548730 0.668729140
0.220832550 0.209768300 0.478619470
0.663492190 0.231982190 0.327398130
0.711353120 0.279712940 0.564809710
0.155006380 0.551763300 0.658859490
0.367280360 0.570715950 0.784052280
0.313185930 0.916200610 0.476138530
0.474072950 0.651703150 0.312328660
0.596390780 0.688408000 0.523932530
0.275719440 0.851057490 0.479753060
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47273351 0.22033962 0.49368146
0.58925325 0.45471243 0.42542826
0.31514097 0.35145832 0.67071285
0.36813422 0.57222342 0.52605810
0.33180613 0.21687546 0.57772851
0.61342979 0.29481393 0.45291123
0.29889396 0.51476142 0.66423631
0.50923030 0.59647264 0.44568000
0.33413036 0.09954873 0.66872914
0.22083255 0.20976830 0.47861947
0.66349219 0.23198219 0.32739813
0.71135312 0.27971294 0.56480971
0.15500638 0.55176330 0.65885949
0.36728036 0.57071595 0.78405228
0.31318593 0.91620061 0.47613853
0.47407295 0.65170315 0.31232866
0.59639078 0.68840800 0.52393253
0.27571944 0.85105749 0.47975306
position of ions in cartesian coordinates (Angst):
4.72733510 2.20339620 4.93681460
5.89253250 4.54712430 4.25428260
3.15140970 3.51458320 6.70712850
3.68134220 5.72223420 5.26058100
3.31806130 2.16875460 5.77728510
6.13429790 2.94813930 4.52911230
2.98893960 5.14761420 6.64236310
5.09230300 5.96472640 4.45680000
3.34130360 0.99548730 6.68729140
2.20832550 2.09768300 4.78619470
6.63492190 2.31982190 3.27398130
7.11353120 2.79712940 5.64809710
1.55006380 5.51763300 6.58859490
3.67280360 5.70715950 7.84052280
3.13185930 9.16200610 4.76138530
4.74072950 6.51703150 3.12328660
5.96390780 6.88408000 5.23932530
2.75719440 8.51057490 4.79753060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741552E+03 (-0.1428200E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2869.47220584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07139787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00424350
eigenvalues EBANDS = -267.41325894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15522073 eV
energy without entropy = 374.15097723 energy(sigma->0) = 374.15380623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3701953E+03 (-0.3578513E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2869.47220584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07139787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197536
eigenvalues EBANDS = -637.60629322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.95991830 eV
energy without entropy = 3.95794294 energy(sigma->0) = 3.95925985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1004984E+03 (-0.1001697E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2869.47220584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07139787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01379917
eigenvalues EBANDS = -738.11653636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53850102 eV
energy without entropy = -96.55230019 energy(sigma->0) = -96.54310074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4715359E+01 (-0.4703373E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2869.47220584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07139787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683744
eigenvalues EBANDS = -742.83493360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25385999 eV
energy without entropy = -101.27069743 energy(sigma->0) = -101.25947247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9297567E-01 (-0.9292347E-01)
number of electron 49.9999947 magnetization
augmentation part 2.7052123 magnetization
Broyden mixing:
rms(total) = 0.22725E+01 rms(broyden)= 0.22716E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2869.47220584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07139787
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01655619
eigenvalues EBANDS = -742.92762802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34683567 eV
energy without entropy = -101.36339185 energy(sigma->0) = -101.35235439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8692219E+01 (-0.3101252E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1369656 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2971.65123904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91496928
PAW double counting = 3159.08592655 -3097.48430226
entropy T*S EENTRO = 0.01881569
eigenvalues EBANDS = -637.41416412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65461654 eV
energy without entropy = -92.67343223 energy(sigma->0) = -92.66088844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8609322E+00 (-0.1721508E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0505379 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1153 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -2998.16081144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10013281
PAW double counting = 4877.34406256 -4815.87274915
entropy T*S EENTRO = 0.01623698
eigenvalues EBANDS = -612.09593346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79368436 eV
energy without entropy = -91.80992135 energy(sigma->0) = -91.79909669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3735358E+00 (-0.5360724E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0688503 magnetization
Broyden mixing:
rms(total) = 0.16245E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1942 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3013.72225356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40112094
PAW double counting = 5648.67732904 -5587.21854556
entropy T*S EENTRO = 0.01430859
eigenvalues EBANDS = -597.44748536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42014855 eV
energy without entropy = -91.43445714 energy(sigma->0) = -91.42491808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8079048E-01 (-0.1316911E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0713748 magnetization
Broyden mixing:
rms(total) = 0.41971E-01 rms(broyden)= 0.41950E-01
rms(prec ) = 0.84451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
2.4520 1.0983 1.0983 1.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3029.37371891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40128605
PAW double counting = 5949.27938861 -5887.87300760
entropy T*S EENTRO = 0.01412028
eigenvalues EBANDS = -582.66280384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33935807 eV
energy without entropy = -91.35347835 energy(sigma->0) = -91.34406483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8284164E-02 (-0.4558369E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0605511 magnetization
Broyden mixing:
rms(total) = 0.30399E-01 rms(broyden)= 0.30388E-01
rms(prec ) = 0.52737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
2.5046 2.5046 0.9546 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3039.36808268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79585570
PAW double counting = 5961.30955606 -5899.91870537
entropy T*S EENTRO = 0.01451812
eigenvalues EBANDS = -573.03959308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33107391 eV
energy without entropy = -91.34559203 energy(sigma->0) = -91.33591328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4924226E-02 (-0.1492234E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0687433 magnetization
Broyden mixing:
rms(total) = 0.15775E-01 rms(broyden)= 0.15766E-01
rms(prec ) = 0.30208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
2.8409 1.9873 1.9873 0.9404 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3040.38541425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68742384
PAW double counting = 5875.27345301 -5813.83248745
entropy T*S EENTRO = 0.01450499
eigenvalues EBANDS = -571.96885562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33599814 eV
energy without entropy = -91.35050313 energy(sigma->0) = -91.34083313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2740042E-02 (-0.2823354E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0686777 magnetization
Broyden mixing:
rms(total) = 0.11385E-01 rms(broyden)= 0.11384E-01
rms(prec ) = 0.19288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
3.9157 2.5503 2.1319 1.1662 1.1662 0.9408 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3043.38371419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79312135
PAW double counting = 5898.18834953 -5836.74697535
entropy T*S EENTRO = 0.01448921
eigenvalues EBANDS = -569.07938608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33873818 eV
energy without entropy = -91.35322739 energy(sigma->0) = -91.34356791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3834893E-02 (-0.2947965E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0645286 magnetization
Broyden mixing:
rms(total) = 0.59682E-02 rms(broyden)= 0.59619E-02
rms(prec ) = 0.96490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
4.2634 2.4580 2.2727 1.4351 0.9752 1.0277 1.1405 1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.36141097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82743154
PAW double counting = 5905.03726891 -5843.60057264
entropy T*S EENTRO = 0.01457557
eigenvalues EBANDS = -567.13524283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34257307 eV
energy without entropy = -91.35714864 energy(sigma->0) = -91.34743159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3269674E-02 (-0.9594738E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0664770 magnetization
Broyden mixing:
rms(total) = 0.26419E-02 rms(broyden)= 0.26392E-02
rms(prec ) = 0.47998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
5.8168 2.7272 2.4106 1.7949 1.1155 1.1155 0.9254 1.0132 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.45097537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80923638
PAW double counting = 5902.52447093 -5841.08398622
entropy T*S EENTRO = 0.01462974
eigenvalues EBANDS = -567.03459555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34584274 eV
energy without entropy = -91.36047248 energy(sigma->0) = -91.35071932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1405687E-02 (-0.1756603E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0661976 magnetization
Broyden mixing:
rms(total) = 0.18671E-02 rms(broyden)= 0.18666E-02
rms(prec ) = 0.31504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
6.0989 2.7611 2.1498 2.1498 0.9604 0.9604 1.1485 1.1485 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.68786595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81380706
PAW double counting = 5904.59591522 -5843.15776009
entropy T*S EENTRO = 0.01463174
eigenvalues EBANDS = -566.80135375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34724843 eV
energy without entropy = -91.36188017 energy(sigma->0) = -91.35212568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9094523E-03 (-0.1246230E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0662536 magnetization
Broyden mixing:
rms(total) = 0.99246E-03 rms(broyden)= 0.99149E-03
rms(prec ) = 0.17767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0506
6.9256 3.3337 2.5379 2.0385 1.4786 0.9525 0.9525 1.1393 1.1393 1.0292
1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.61224326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80692954
PAW double counting = 5901.58443017 -5840.14500963
entropy T*S EENTRO = 0.01458960
eigenvalues EBANDS = -566.87223165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34815788 eV
energy without entropy = -91.36274748 energy(sigma->0) = -91.35302108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4774613E-03 (-0.5026222E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0660075 magnetization
Broyden mixing:
rms(total) = 0.11106E-02 rms(broyden)= 0.11103E-02
rms(prec ) = 0.14804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
7.0780 3.4435 2.5622 2.1023 1.7020 1.1390 1.1390 0.9517 0.9517 0.9385
0.9385 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.64525861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80899883
PAW double counting = 5902.92175215 -5841.48293416
entropy T*S EENTRO = 0.01459351
eigenvalues EBANDS = -566.84116440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34863535 eV
energy without entropy = -91.36322885 energy(sigma->0) = -91.35349985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1022260E-03 (-0.8272351E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0660182 magnetization
Broyden mixing:
rms(total) = 0.56754E-03 rms(broyden)= 0.56744E-03
rms(prec ) = 0.80264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1058
7.4763 4.2368 2.5807 2.5807 1.8081 1.1254 1.1254 1.1593 1.1593 1.2236
0.9649 0.9676 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.62466647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80795967
PAW double counting = 5901.92548543 -5840.48645211
entropy T*S EENTRO = 0.01460663
eigenvalues EBANDS = -566.86104808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34873757 eV
energy without entropy = -91.36334420 energy(sigma->0) = -91.35360645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1388797E-03 (-0.3177219E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0660447 magnetization
Broyden mixing:
rms(total) = 0.59405E-03 rms(broyden)= 0.59337E-03
rms(prec ) = 0.76419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
7.5752 4.4228 2.5658 2.5658 1.8609 1.1430 1.1430 1.1553 1.1553 1.2173
0.9523 0.9523 0.9128 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.59205190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80660487
PAW double counting = 5901.01560982 -5839.57648552
entropy T*S EENTRO = 0.01462132
eigenvalues EBANDS = -566.89255239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34887645 eV
energy without entropy = -91.36349777 energy(sigma->0) = -91.35375022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8222091E-05 (-0.2648583E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0660447 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.24022615
-Hartree energ DENC = -3045.60785231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80754453
PAW double counting = 5901.53880039 -5840.09985666
entropy T*S EENTRO = 0.01461168
eigenvalues EBANDS = -566.87750964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34888467 eV
energy without entropy = -91.36349635 energy(sigma->0) = -91.35375523
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6928 2 -79.7142 3 -79.7289 4 -79.7316 5 -93.1415
6 -93.1612 7 -93.1816 8 -93.1446 9 -39.6885 10 -39.6554
11 -39.6506 12 -39.6180 13 -39.7321 14 -39.7309 15 -40.4417
16 -39.6744 17 -39.6637 18 -40.4395
E-fermi : -5.7012 XC(G=0): -2.5938 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -23.8039 2.00000
3 -23.7820 2.00000
4 -23.2392 2.00000
5 -14.3214 2.00000
6 -13.0931 2.00000
7 -13.0785 2.00000
8 -11.0999 2.00000
9 -10.2710 2.00000
10 -9.5983 2.00000
11 -9.3073 2.00000
12 -9.2131 2.00000
13 -9.1729 2.00000
14 -9.0743 2.00000
15 -8.7491 2.00000
16 -8.6302 2.00000
17 -8.1834 2.00000
18 -7.5663 2.00000
19 -7.5511 2.00000
20 -7.2443 2.00000
21 -7.0584 2.00000
22 -6.8471 2.00000
23 -6.1897 2.00298
24 -6.1569 2.00588
25 -5.8642 1.98749
26 0.1647 0.00000
27 0.3878 0.00000
28 0.5490 0.00000
29 0.5582 0.00000
30 0.7310 0.00000
31 1.3084 0.00000
32 1.3769 0.00000
33 1.5285 0.00000
34 1.5588 0.00000
35 1.7364 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3290 2.00000
2 -23.8044 2.00000
3 -23.7825 2.00000
4 -23.2397 2.00000
5 -14.3216 2.00000
6 -13.0933 2.00000
7 -13.0790 2.00000
8 -11.1004 2.00000
9 -10.2693 2.00000
10 -9.6001 2.00000
11 -9.3069 2.00000
12 -9.2151 2.00000
13 -9.1734 2.00000
14 -9.0746 2.00000
15 -8.7491 2.00000
16 -8.6308 2.00000
17 -8.1843 2.00000
18 -7.5674 2.00000
19 -7.5522 2.00000
20 -7.2448 2.00000
21 -7.0589 2.00000
22 -6.8481 2.00000
23 -6.1900 2.00296
24 -6.1563 2.00595
25 -5.8695 1.99993
26 0.3023 0.00000
27 0.3504 0.00000
28 0.5068 0.00000
29 0.7149 0.00000
30 0.7416 0.00000
31 0.9722 0.00000
32 1.3730 0.00000
33 1.5536 0.00000
34 1.6482 0.00000
35 1.7262 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3291 2.00000
2 -23.8043 2.00000
3 -23.7824 2.00000
4 -23.2397 2.00000
5 -14.3210 2.00000
6 -13.0940 2.00000
7 -13.0799 2.00000
8 -11.0994 2.00000
9 -10.2336 2.00000
10 -9.5943 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.034 -0.021 0.000 0.042 0.027 -0.000
-16.764 20.571 0.043 0.027 -0.000 -0.054 -0.034 0.000
-0.034 0.043 -10.243 0.010 -0.037 12.652 -0.013 0.049
-0.021 0.027 0.010 -10.248 0.060 -0.013 12.658 -0.081
0.000 -0.000 -0.037 0.060 -10.355 0.049 -0.081 12.802
0.042 -0.054 12.652 -0.013 0.049 -15.546 0.018 -0.067
0.027 -0.034 -0.013 12.658 -0.081 0.018 -15.555 0.109
-0.000 0.000 0.049 -0.081 12.802 -0.067 0.109 -15.748
total augmentation occupancy for first ion, spin component: 1
3.018 0.578 0.119 0.073 -0.003 0.048 0.029 -0.001
0.578 0.140 0.110 0.069 -0.001 0.022 0.013 -0.000
0.119 0.110 2.254 -0.025 0.073 0.271 -0.015 0.051
0.073 0.069 -0.025 2.288 -0.117 -0.015 0.283 -0.082
-0.003 -0.001 0.073 -0.117 2.487 0.051 -0.082 0.427
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0.029 0.013 -0.015 0.283 -0.082 -0.005 0.041 -0.023
-0.001 -0.000 0.051 -0.082 0.427 0.014 -0.023 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 264.12597 1222.46553 -408.35335 -48.87239 -61.04017 -700.94164
Hartree 931.05452 1671.01498 443.55588 -39.93449 -42.36800 -456.29637
E(xc) -204.48120 -203.92509 -204.92130 0.06780 -0.04668 -0.59502
Local -1771.01820 -3449.68491 -628.74302 91.25462 101.51987 1134.31116
n-local 14.62831 13.74043 15.38815 -0.62737 0.14479 0.94920
augment 7.56845 7.02012 8.08037 0.02076 0.04456 0.72355
Kinetic 747.54010 729.13075 764.14844 -1.85776 1.80105 21.55728
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0489868 -2.7051241 -3.3117724 0.0511713 0.0554224 -0.2918404
in kB -4.8850175 -4.3340886 -5.3060467 0.0819855 0.0887965 -0.4675800
external PRESSURE = -4.8417176 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.319E+02 0.179E+03 0.641E+02 0.320E+02 -.193E+03 -.728E+02 -.266E-01 0.138E+02 0.867E+01 -.265E-03 -.747E-03 0.145E-03
-.166E+03 -.525E+02 0.115E+03 0.177E+03 0.560E+02 -.125E+03 -.108E+02 -.354E+01 0.945E+01 -.121E-03 0.132E-03 -.165E-03
0.952E+02 0.570E+02 -.189E+03 -.950E+02 -.628E+02 0.208E+03 -.256E+00 0.580E+01 -.193E+02 0.296E-03 -.393E-03 0.165E-02
0.105E+03 -.147E+03 0.439E+02 -.119E+03 0.153E+03 -.551E+02 0.144E+02 -.629E+01 0.113E+02 -.444E-03 0.372E-03 0.336E-03
0.112E+03 0.141E+03 -.152E+02 -.115E+03 -.144E+03 0.150E+02 0.239E+01 0.239E+01 0.202E+00 -.405E-03 0.727E-03 0.122E-02
-.164E+03 0.878E+02 0.393E+02 0.167E+03 -.895E+02 -.393E+02 -.307E+01 0.158E+01 0.672E-01 0.403E-03 -.128E-02 0.111E-03
0.101E+03 -.989E+02 -.133E+03 -.102E+03 0.101E+03 0.135E+03 0.134E+01 -.167E+01 -.227E+01 0.866E-04 -.104E-02 0.511E-03
-.668E+02 -.156E+03 0.737E+02 0.677E+02 0.159E+03 -.745E+02 -.823E+00 -.310E+01 0.725E+00 -.779E-03 0.148E-02 0.173E-03
0.872E+01 0.407E+02 -.314E+02 -.869E+01 -.432E+02 0.334E+02 -.571E-01 0.254E+01 -.197E+01 -.404E-04 -.138E-03 0.150E-03
0.439E+02 0.164E+02 0.286E+02 -.463E+02 -.165E+02 -.307E+02 0.235E+01 0.155E+00 0.212E+01 -.115E-03 -.233E-04 -.669E-05
-.280E+02 0.248E+02 0.409E+02 0.290E+02 -.261E+02 -.435E+02 -.107E+01 0.134E+01 0.268E+01 0.111E-03 -.203E-03 -.270E-03
-.434E+02 0.133E+02 -.288E+02 0.454E+02 -.136E+02 0.311E+02 -.206E+01 0.319E+00 -.234E+01 0.129E-03 -.475E-04 0.213E-03
0.495E+02 -.186E+02 -.111E+02 -.526E+02 0.194E+02 0.110E+02 0.309E+01 -.799E+00 0.124E+00 -.818E-04 -.226E-05 0.166E-03
-.948E+01 -.245E+02 -.483E+02 0.109E+02 0.257E+02 0.509E+02 -.146E+01 -.119E+01 -.256E+01 0.292E-04 0.514E-04 0.148E-03
-.602E+00 -.144E+02 0.724E+01 0.308E+01 0.187E+02 -.750E+01 -.250E+01 -.433E+01 0.248E+00 0.173E-03 0.450E-04 0.587E-04
0.359E+01 -.275E+02 0.471E+02 -.433E+01 0.287E+02 -.500E+02 0.772E+00 -.119E+01 0.288E+01 -.283E-04 0.217E-03 -.203E-03
-.338E+02 -.379E+02 -.162E+02 0.357E+02 0.398E+02 0.179E+02 -.186E+01 -.195E+01 -.166E+01 -.662E-04 0.230E-03 0.958E-04
0.225E+02 0.852E+01 0.460E+01 -.250E+02 -.129E+02 -.438E+01 0.251E+01 0.436E+01 -.239E+00 0.116E-03 -.588E-04 0.749E-04
-----------------------------------------------------------------------------------------------
-.284E+01 -.825E+01 -.816E+01 -.284E-13 -.924E-13 0.915E-13 0.283E+01 0.824E+01 0.815E+01 -.100E-02 -.686E-03 0.440E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72734 2.20340 4.93681 0.076358 -0.003682 -0.025581
5.89253 4.54712 4.25428 0.044384 -0.010027 -0.039459
3.15141 3.51458 6.70713 -0.036429 -0.041767 0.056107
3.68134 5.72223 5.26058 -0.120220 0.018433 0.178670
3.31806 2.16875 5.77729 0.043256 -0.003560 -0.029289
6.13430 2.94814 4.52911 -0.017788 -0.050808 0.008079
2.98894 5.14761 6.64236 0.043696 0.070527 -0.130689
5.09230 5.96473 4.45680 0.061776 -0.033668 -0.044871
3.34130 0.99549 6.68729 -0.021840 0.017603 0.009456
2.20833 2.09768 4.78619 -0.016012 -0.019172 0.030319
6.63492 2.31982 3.27398 -0.035974 0.050319 0.069611
7.11353 2.79713 5.64810 -0.057202 0.016371 -0.061031
1.55006 5.51763 6.58859 0.005440 -0.016028 0.021857
3.67280 5.70716 7.84052 -0.010956 0.014277 -0.017576
3.13186 9.16201 4.76139 -0.019481 -0.045913 -0.009604
4.74073 6.51703 3.12329 0.039543 -0.004139 0.004295
5.96391 6.88408 5.23933 0.002454 0.010789 -0.006413
2.75719 8.51057 4.79753 0.018994 0.030445 -0.013880
-----------------------------------------------------------------------------------
total drift: -0.011488 -0.015125 -0.004733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3488846736 eV
energy without entropy= -91.3634963533 energy(sigma->0) = -91.35375523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.217
2 1.233 2.982 0.004 4.219
3 1.237 2.973 0.005 4.215
4 1.237 2.973 0.005 4.214
5 0.673 0.956 0.307 1.936
6 0.670 0.951 0.307 1.928
7 0.673 0.956 0.304 1.933
8 0.672 0.956 0.308 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 147.549
User time (sec): 146.809
System time (sec): 0.740
Elapsed time (sec): 147.688
Maximum memory used (kb): 889824.
Average memory used (kb): N/A
Minor page faults: 143225
Major page faults: 0
Voluntary context switches: 1944